REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cku_1_A DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPHETGGY MLEcVcLGNG KGEWTcKPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 E HA 0.000 4.356 4.350 0.010 0.000 0.291 63 E C 0.000 176.609 176.600 0.015 0.000 1.382 63 E CA 0.000 56.405 56.400 0.008 0.000 0.976 63 E CB 0.000 29.703 29.700 0.006 0.000 0.812 64 E N 3.612 123.826 120.200 0.022 0.000 2.081 64 E HA -0.044 4.326 4.350 0.032 0.000 0.270 64 E C -1.147 175.480 176.600 0.044 0.000 1.180 64 E CA 0.263 56.683 56.400 0.033 0.000 0.926 64 E CB -0.010 29.710 29.700 0.035 0.000 1.035 64 E HN 0.210 8.582 8.360 0.021 0.000 0.418 65 T N -0.198 114.385 114.554 0.048 0.000 2.909 65 T HA 0.664 5.236 4.350 0.078 -0.176 0.299 65 T C -1.271 173.482 174.700 0.088 0.000 1.073 65 T CA -1.906 60.230 62.100 0.060 0.000 0.999 65 T CB 2.233 71.115 68.868 0.024 0.000 1.098 65 T HN -0.317 7.948 8.240 0.041 0.000 0.477 66 c N 2.762 121.445 118.600 0.138 0.000 2.417 66 c HA 0.364 5.119 4.570 0.163 -0.086 0.324 66 c C -1.803 172.409 174.090 0.202 0.000 1.240 66 c CA -1.040 55.407 56.329 0.196 0.000 1.632 66 c CB 1.952 44.609 42.510 0.246 0.000 2.241 66 c HN 1.118 9.323 8.230 0.155 0.118 0.499 67 F N 2.742 122.713 119.950 0.035 0.000 2.458 67 F HA 0.250 4.621 4.527 -0.261 0.000 0.336 67 F C -1.785 174.075 175.800 0.100 0.000 1.114 67 F CA -0.864 57.106 58.000 -0.051 0.000 0.987 67 F CB 3.117 42.072 39.000 -0.076 0.000 1.130 67 F HN 0.606 9.074 8.300 0.280 0.000 0.458 68 D N 7.549 127.502 120.400 -0.744 0.000 2.392 68 D HA 0.309 4.851 4.640 -0.163 0.000 0.228 68 D C 0.206 176.010 176.300 -0.828 0.000 1.074 68 D CA -1.506 52.245 54.000 -0.415 0.000 0.838 68 D CB 1.422 42.261 40.800 0.066 0.000 1.067 68 D HN -0.061 7.693 8.370 -1.028 0.000 0.511 69 K N 6.175 126.365 120.400 -0.349 0.000 2.360 69 K HA -0.174 4.129 4.320 -0.028 0.000 0.201 69 K C 0.591 177.222 176.600 0.052 0.000 1.046 69 K CA 2.182 58.455 56.287 -0.024 0.000 0.945 69 K CB -0.821 31.818 32.500 0.231 0.000 0.750 69 K HN 0.529 8.723 8.250 -0.094 0.000 0.464 70 Y N 0.211 120.444 120.300 -0.112 0.000 2.184 70 Y HA -0.201 4.334 4.550 -0.025 0.000 0.290 70 Y C 1.936 177.819 175.900 -0.029 0.000 1.129 70 Y CA 2.799 60.873 58.100 -0.043 0.000 1.144 70 Y CB -0.131 38.314 38.460 -0.024 0.000 0.995 70 Y HN 0.013 8.719 8.280 0.297 -0.247 0.513 71 T N -4.666 109.954 114.554 0.109 0.000 2.901 71 T HA -0.061 4.346 4.350 0.095 0.000 0.252 71 T C 1.533 176.224 174.700 -0.014 0.000 1.035 71 T CA 0.768 62.906 62.100 0.063 0.000 1.142 71 T CB 2.177 71.111 68.868 0.109 0.000 0.869 71 T HN -0.537 7.757 8.240 0.089 0.000 0.442 72 G N 3.143 111.851 108.800 -0.154 0.000 2.179 72 G HA2 -0.347 3.681 3.960 0.112 0.000 0.220 72 G HA3 -0.347 3.734 3.960 0.201 0.000 0.220 72 G C -1.315 173.657 174.900 0.121 0.000 0.990 72 G CA -0.319 44.804 45.100 0.038 0.000 0.646 72 G HN 0.108 8.183 8.290 -0.359 0.000 0.517 73 N N 0.947 119.530 118.700 -0.194 0.000 2.321 73 N HA 0.300 5.006 4.740 -0.056 0.000 0.299 73 N C -1.194 173.837 175.510 -0.799 0.000 1.048 73 N CA -0.532 52.359 53.050 -0.266 0.000 0.836 73 N CB 3.166 41.526 38.487 -0.212 0.000 1.269 73 N HN -0.182 7.965 8.380 -0.308 0.048 0.486 74 T N 2.566 116.827 114.554 -0.489 0.000 2.868 74 T HA 0.174 4.216 4.350 -0.757 -0.146 0.292 74 T C -0.499 173.653 174.700 -0.913 0.000 1.028 74 T CA 0.199 61.922 62.100 -0.629 0.000 1.059 74 T CB 0.741 69.519 68.868 -0.148 0.000 0.991 74 T HN 0.171 8.286 8.240 -0.209 0.000 0.531 75 Y N 0.360 120.628 120.300 -0.055 0.000 2.442 75 Y HA 0.209 4.735 4.550 -0.041 0.000 0.344 75 Y C -0.860 175.049 175.900 0.015 0.000 0.976 75 Y CA -1.646 56.429 58.100 -0.042 0.000 1.040 75 Y CB 2.849 41.270 38.460 -0.065 0.000 1.228 75 Y HN 0.892 8.880 8.280 -0.306 0.109 0.451 76 R N 0.822 121.415 120.500 0.156 0.000 2.649 76 R HA 0.279 4.847 4.340 0.087 -0.176 0.270 76 R C 0.018 176.391 176.300 0.120 0.000 1.105 76 R CA -0.448 55.716 56.100 0.107 0.000 1.193 76 R CB 1.479 31.822 30.300 0.072 0.000 1.120 76 R HN 0.379 8.742 8.270 0.156 0.000 0.561 77 V N -0.169 119.798 119.914 0.087 0.000 2.557 77 V HA -0.445 3.933 4.120 0.089 -0.204 0.301 77 V C 1.537 177.672 176.094 0.068 0.000 1.026 77 V CA 1.525 63.871 62.300 0.077 0.000 1.137 77 V CB -0.682 31.174 31.823 0.055 0.000 0.917 77 V HN -0.339 7.894 8.190 0.071 0.000 0.484 78 G N 7.183 116.022 108.800 0.066 0.000 2.137 78 G HA2 -0.474 3.511 3.960 0.042 0.000 0.237 78 G HA3 -0.474 3.509 3.960 0.038 0.000 0.237 78 G C -1.241 173.695 174.900 0.061 0.000 1.002 78 G CA -0.088 45.042 45.100 0.050 0.000 0.702 78 G HN 0.649 8.981 8.290 0.070 0.000 0.515 79 D N 0.482 120.937 120.400 0.093 0.000 2.344 79 D HA 0.286 4.980 4.640 0.090 0.000 0.239 79 D C -1.264 175.105 176.300 0.114 0.000 1.064 79 D CA -0.819 53.251 54.000 0.117 0.000 0.829 79 D CB 2.297 43.204 40.800 0.178 0.000 1.129 79 D HN -0.582 7.853 8.370 0.109 0.000 0.506 80 T N 1.071 115.668 114.554 0.072 0.000 2.895 80 T HA 0.800 5.302 4.350 -0.058 -0.187 0.283 80 T C -1.041 173.700 174.700 0.068 0.000 1.014 80 T CA -2.174 59.924 62.100 -0.004 0.000 1.037 80 T CB 1.640 70.468 68.868 -0.068 0.000 1.006 80 T HN 0.096 8.374 8.240 0.063 0.000 0.468 81 Y N 0.677 120.861 120.300 -0.193 0.000 2.896 81 Y HA 0.427 4.938 4.550 -0.066 0.000 0.317 81 Y C -2.700 173.137 175.900 -0.105 0.000 1.444 81 Y CA -2.179 55.837 58.100 -0.141 0.000 1.084 81 Y CB 1.382 39.720 38.460 -0.203 0.000 1.382 81 Y HN 0.804 8.616 8.280 -0.593 0.112 0.471 82 E N 0.155 120.394 120.200 0.064 0.000 2.176 82 E HA 0.637 5.103 4.350 -0.124 -0.191 0.267 82 E C -0.900 175.768 176.600 0.113 0.000 0.893 82 E CA -1.585 54.812 56.400 -0.004 0.000 0.761 82 E CB 2.350 32.064 29.700 0.024 0.000 1.133 82 E HN 0.216 8.733 8.360 0.261 0.000 0.409 83 R N 3.799 124.328 120.500 0.049 0.000 2.502 83 R HA 0.597 5.060 4.340 0.204 0.000 0.300 83 R C -2.662 173.728 176.300 0.150 0.000 0.984 83 R CA -3.899 52.276 56.100 0.126 0.000 0.882 83 R CB 3.411 33.732 30.300 0.035 0.000 1.180 83 R HN 1.111 9.259 8.270 -0.010 0.116 0.444 84 P HA 0.653 5.454 4.420 0.232 -0.242 0.286 84 P C -1.363 176.077 177.300 0.233 0.000 1.321 84 P CA -0.860 62.370 63.100 0.215 0.000 0.790 84 P CB -0.162 31.643 31.700 0.175 0.000 0.897 85 K N 4.417 124.931 120.400 0.191 0.000 2.394 85 K HA 0.130 4.516 4.320 0.111 0.000 0.260 85 K C -1.284 175.419 176.600 0.172 0.000 0.967 85 K CA -0.981 55.306 56.287 0.000 0.000 0.855 85 K CB 2.268 34.302 32.500 -0.776 0.000 1.101 85 K HN 0.145 8.542 8.250 0.392 0.088 0.433 86 D N 7.392 127.881 120.400 0.148 0.000 3.038 86 D HA -0.275 4.431 4.640 0.110 0.000 0.229 86 D C -0.459 175.937 176.300 0.161 0.000 1.182 86 D CA 1.112 55.195 54.000 0.138 0.000 0.852 86 D CB -0.705 40.170 40.800 0.126 0.000 0.932 86 D HN 0.672 9.140 8.370 0.163 0.000 0.406 87 S N -2.066 113.716 115.700 0.136 0.000 3.549 87 S HA -0.365 4.168 4.470 0.105 0.000 0.366 87 S C -0.779 173.928 174.600 0.180 0.000 1.012 87 S CA 1.276 59.549 58.200 0.122 0.000 1.141 87 S CB -0.144 63.103 63.200 0.077 0.000 0.910 87 S HN 0.319 8.701 8.310 0.121 0.000 0.471 88 M N -3.148 116.603 119.600 0.251 0.000 2.644 88 M HA 0.145 4.884 4.480 0.431 0.000 0.273 88 M C -2.359 174.114 176.300 0.288 0.000 1.253 88 M CA -0.400 55.094 55.300 0.325 0.000 0.852 88 M CB 3.978 36.779 32.600 0.335 0.000 1.708 88 M HN -0.688 7.736 8.290 0.241 0.011 0.471 89 I N 1.558 122.193 120.570 0.108 0.000 2.362 89 I HA 0.141 4.517 4.170 0.171 -0.104 0.289 89 I C -1.949 174.152 176.117 -0.026 0.000 0.994 89 I CA -1.108 60.222 61.300 0.051 0.000 1.158 89 I CB 1.089 39.032 38.000 -0.095 0.000 1.315 89 I HN 0.289 8.476 8.210 -0.039 0.000 0.451 90 W N 7.072 128.290 121.300 -0.136 0.000 2.551 90 W HA 0.108 4.670 4.660 -0.165 0.000 0.330 90 W C -1.942 174.430 176.519 -0.244 0.000 1.063 90 W CA -1.196 56.041 57.345 -0.179 0.000 1.222 90 W CB 2.422 31.770 29.460 -0.186 0.000 1.349 90 W HN 1.244 9.498 8.180 0.336 0.128 0.536 91 D N 3.808 124.149 120.400 -0.099 0.000 2.347 91 D HA 0.575 5.247 4.640 -0.234 -0.172 0.235 91 D C -0.860 175.282 176.300 -0.263 0.000 1.149 91 D CA -0.254 53.627 54.000 -0.198 0.000 0.850 91 D CB 1.380 42.074 40.800 -0.177 0.000 1.061 91 D HN -0.077 8.202 8.370 -0.151 0.000 0.487 92 c N 5.822 124.075 118.600 -0.578 0.000 2.397 92 c HA 0.633 5.071 4.570 -0.372 -0.090 0.343 92 c C -0.833 172.863 174.090 -0.656 0.000 1.188 92 c CA -1.738 54.156 56.329 -0.725 0.000 1.992 92 c CB 3.147 44.907 42.510 -1.250 0.000 2.358 92 c HN 0.730 8.513 8.230 -0.746 0.000 0.518 93 T N 1.856 116.224 114.554 -0.309 0.000 2.906 93 T HA 0.509 4.984 4.350 -0.094 -0.182 0.295 93 T C -1.732 172.974 174.700 0.009 0.000 1.061 93 T CA -1.459 60.575 62.100 -0.110 0.000 1.000 93 T CB 2.759 71.588 68.868 -0.065 0.000 1.103 93 T HN 0.748 8.843 8.240 -0.242 0.000 0.486 94 c N 5.076 123.728 118.600 0.087 0.000 2.281 94 c HA 0.496 5.152 4.570 0.143 0.000 0.325 94 c C -1.816 172.331 174.090 0.096 0.000 1.282 94 c CA -2.216 54.197 56.329 0.141 0.000 1.640 94 c CB 0.022 42.682 42.510 0.249 0.000 2.288 94 c HN 0.151 8.433 8.230 0.086 0.000 0.507 95 I N 8.685 129.303 120.570 0.079 0.000 2.353 95 I HA 0.287 4.486 4.170 0.050 0.000 0.293 95 I C -0.637 175.517 176.117 0.061 0.000 0.992 95 I CA -1.110 60.224 61.300 0.057 0.000 1.268 95 I CB 1.844 39.868 38.000 0.040 0.000 1.387 95 I HN -0.195 8.066 8.210 0.085 0.000 0.478 96 G N 3.487 112.318 108.800 0.051 0.000 2.516 96 G HA2 -0.019 3.966 3.960 0.042 0.000 0.276 96 G HA3 -0.019 3.974 3.960 0.055 0.000 0.276 96 G C -1.232 173.691 174.900 0.038 0.000 1.390 96 G CA -1.014 44.114 45.100 0.047 0.000 1.050 96 G HN 0.149 8.466 8.290 0.046 0.000 0.519 97 A N -2.160 120.679 122.820 0.032 0.000 2.302 97 A HA -0.264 4.070 4.320 0.023 0.000 0.634 97 A C 0.158 177.759 177.584 0.028 0.000 0.278 97 A CA -0.014 52.039 52.037 0.026 0.000 0.218 97 A CB -0.288 18.726 19.000 0.023 0.000 3.675 97 A HN 0.323 8.493 8.150 0.032 0.000 0.507 98 G N 3.161 111.976 108.800 0.025 0.000 2.516 98 G HA2 -0.200 3.776 3.960 0.026 0.000 0.220 98 G HA3 -0.200 3.772 3.960 0.020 0.000 0.220 98 G C -0.131 174.785 174.900 0.028 0.000 1.165 98 G CA -0.228 44.887 45.100 0.025 0.000 1.013 98 G HN 0.106 8.409 8.290 0.022 0.000 0.590 99 R N 2.377 122.897 120.500 0.033 0.000 2.480 99 R HA 0.127 4.484 4.340 0.029 0.000 0.277 99 R C -0.082 176.252 176.300 0.055 0.000 1.008 99 R CA -0.775 55.347 56.100 0.037 0.000 1.090 99 R CB 0.105 30.425 30.300 0.034 0.000 1.234 99 R HN 0.311 8.601 8.270 0.033 0.000 0.549 100 G N 0.213 109.049 108.800 0.059 0.000 2.734 100 G HA2 -0.353 3.854 3.960 0.094 0.000 0.277 100 G HA3 -0.353 3.654 3.960 0.078 0.000 0.277 100 G C -1.144 173.812 174.900 0.093 0.000 1.099 100 G CA -0.312 44.837 45.100 0.082 0.000 1.218 100 G HN -0.008 8.210 8.290 0.049 0.102 0.554 101 R N -0.077 120.466 120.500 0.073 0.000 2.623 101 R HA -0.169 4.209 4.340 0.063 0.000 0.271 101 R C -1.623 174.725 176.300 0.080 0.000 1.043 101 R CA 0.727 56.867 56.100 0.065 0.000 1.083 101 R CB 1.290 31.617 30.300 0.045 0.000 0.974 101 R HN 0.032 8.339 8.270 0.062 0.000 0.436 102 I N 2.407 123.019 120.570 0.071 0.000 2.339 102 I HA 0.126 4.359 4.170 0.105 0.000 0.290 102 I C -0.392 175.736 176.117 0.018 0.000 0.994 102 I CA -0.371 60.974 61.300 0.074 0.000 1.191 102 I CB 1.340 39.394 38.000 0.090 0.000 1.343 102 I HN 0.141 8.386 8.210 0.057 0.000 0.458 103 S N 7.725 123.428 115.700 0.005 0.000 2.456 103 S HA 0.418 4.876 4.470 -0.021 0.000 0.316 103 S C -1.543 173.024 174.600 -0.055 0.000 1.089 103 S CA -1.427 56.761 58.200 -0.020 0.000 1.101 103 S CB 1.247 64.443 63.200 -0.007 0.000 0.995 103 S HN 0.103 8.425 8.310 0.021 0.000 0.468 104 c N 6.502 125.077 118.600 -0.043 0.000 2.455 104 c HA 0.477 5.013 4.570 -0.057 0.000 0.320 104 c C -0.683 173.543 174.090 0.227 0.000 1.226 104 c CA -1.090 55.242 56.329 0.006 0.000 1.569 104 c CB 2.899 45.346 42.510 -0.106 0.000 2.200 104 c HN 0.750 8.956 8.230 -0.041 0.000 0.491 105 T N 2.277 116.982 114.554 0.251 0.000 2.912 105 T HA 0.355 4.917 4.350 0.352 0.000 0.299 105 T C -0.861 173.737 174.700 -0.170 0.000 1.052 105 T CA -1.440 60.753 62.100 0.155 0.000 0.996 105 T CB 2.698 71.570 68.868 0.006 0.000 1.070 105 T HN 0.310 8.626 8.240 0.126 0.000 0.465 106 I N 1.874 122.005 120.570 -0.732 0.000 3.094 106 I HA -0.347 2.891 4.170 -1.553 0.000 0.291 106 I C 0.045 175.862 176.117 -0.500 0.000 1.250 106 I CA 1.475 62.155 61.300 -1.034 0.000 1.401 106 I CB 0.067 37.485 38.000 -0.970 0.000 1.343 106 I HN 0.339 8.153 8.210 -0.660 0.000 0.599 107 A N 3.577 126.125 122.820 -0.454 0.000 2.306 107 A HA 0.264 4.446 4.320 -0.230 0.000 0.314 107 A C -0.512 176.939 177.584 -0.223 0.000 1.164 107 A CA -1.004 50.864 52.037 -0.281 0.000 0.822 107 A CB 1.677 20.524 19.000 -0.255 0.000 1.130 107 A HN 0.415 8.223 8.150 -0.570 0.000 0.496 108 N N 2.465 121.074 118.700 -0.151 0.000 2.895 108 N HA -0.058 4.618 4.740 -0.106 0.000 0.277 108 N C -0.994 174.473 175.510 -0.073 0.000 1.185 108 N CA 0.229 53.218 53.050 -0.102 0.000 1.106 108 N CB -0.700 37.742 38.487 -0.074 0.000 1.422 108 N HN 0.382 8.679 8.380 -0.139 0.000 0.521 109 R N -0.480 119.973 120.500 -0.079 0.000 2.766 109 R HA 0.501 4.845 4.340 0.007 0.000 0.270 109 R C -1.183 175.134 176.300 0.028 0.000 1.035 109 R CA -0.770 55.309 56.100 -0.035 0.000 0.911 109 R CB 4.573 34.818 30.300 -0.092 0.000 1.243 109 R HN -0.361 7.802 8.270 -0.110 0.040 0.460 110 c N -0.333 118.337 118.600 0.116 0.000 2.396 110 c HA 0.519 5.269 4.570 0.301 0.000 0.321 110 c C -1.572 172.687 174.090 0.282 0.000 1.233 110 c CA -2.323 54.163 56.329 0.262 0.000 1.440 110 c CB 1.673 44.413 42.510 0.383 0.000 2.110 110 c HN 0.513 8.805 8.230 0.103 0.000 0.473 111 H N 5.844 124.937 119.070 0.039 0.000 4.229 111 H HA 0.221 4.662 4.556 -0.192 0.000 0.422 111 H C -0.623 174.659 175.328 -0.077 0.000 1.416 111 H CA -1.499 54.481 56.048 -0.112 0.000 0.985 111 H CB 0.992 30.630 29.762 -0.208 0.000 1.019 111 H HN 0.123 8.779 8.280 0.626 0.000 0.780 112 E N -2.561 117.367 120.200 -0.454 0.000 8.509 112 E HA -0.288 3.796 4.350 -0.443 0.000 0.546 112 E C 0.387 176.872 176.600 -0.191 0.000 1.431 112 E CA -0.070 56.102 56.400 -0.379 0.000 2.652 112 E CB 0.283 29.800 29.700 -0.305 0.000 0.972 112 E HN 0.097 8.184 8.360 -0.454 0.000 0.264 113 G N -0.290 108.424 108.800 -0.144 0.000 5.452 113 G HA2 -0.351 3.574 3.960 -0.059 0.000 0.310 113 G HA3 -0.351 3.570 3.960 -0.066 0.000 0.310 113 G C -0.950 173.912 174.900 -0.064 0.000 1.392 113 G CA 0.592 45.644 45.100 -0.080 0.000 0.942 113 G HN 0.232 8.432 8.290 -0.150 0.000 0.776 114 G N 0.675 109.428 108.800 -0.078 0.000 2.316 114 G HA2 0.068 4.008 3.960 -0.033 0.000 0.196 114 G HA3 0.068 3.990 3.960 -0.063 0.000 0.196 114 G C -0.984 173.832 174.900 -0.139 0.000 1.478 114 G CA 0.319 45.374 45.100 -0.074 0.000 0.595 114 G HN -0.081 8.118 8.290 -0.091 0.036 1.111 115 Q N -0.615 119.021 119.800 -0.275 0.000 2.528 115 Q HA 0.411 4.593 4.340 -0.262 0.000 0.289 115 Q C -1.781 173.705 176.000 -0.857 0.000 1.091 115 Q CA -1.761 53.793 55.803 -0.414 0.000 0.797 115 Q CB 3.864 32.416 28.738 -0.310 0.000 1.466 115 Q HN -0.293 7.814 8.270 -0.273 0.000 0.436 116 S N -0.263 115.060 115.700 -0.628 0.000 2.601 116 S HA -0.033 4.120 4.470 -0.528 0.000 0.271 116 S C -0.801 173.320 174.600 -0.799 0.000 1.305 116 S CA 0.006 57.851 58.200 -0.592 0.000 1.022 116 S CB 0.582 63.633 63.200 -0.248 0.000 0.940 116 S HN 0.102 8.176 8.310 -0.394 0.000 0.525 117 Y N 1.119 121.343 120.300 -0.128 0.000 2.442 117 Y HA 0.137 4.635 4.550 -0.086 0.000 0.344 117 Y C -0.718 175.150 175.900 -0.053 0.000 0.976 117 Y CA -0.759 57.260 58.100 -0.135 0.000 1.040 117 Y CB 3.103 41.352 38.460 -0.352 0.000 1.228 117 Y HN 0.176 8.232 8.280 -0.234 0.083 0.451 118 K N 0.564 121.047 120.400 0.139 0.000 2.179 118 K HA 0.166 4.514 4.320 0.045 0.000 0.238 118 K C -0.263 176.411 176.600 0.124 0.000 1.033 118 K CA -1.242 55.099 56.287 0.089 0.000 0.926 118 K CB 1.050 33.589 32.500 0.065 0.000 1.151 118 K HN 0.308 8.658 8.250 0.167 0.000 0.492 119 I N 0.282 120.902 120.570 0.084 0.000 2.517 119 I HA -0.383 3.858 4.170 0.117 0.000 0.285 119 I C 1.319 177.495 176.117 0.098 0.000 1.106 119 I CA -0.036 61.318 61.300 0.090 0.000 1.402 119 I CB -2.261 35.767 38.000 0.048 0.000 1.399 119 I HN 0.305 8.546 8.210 0.052 0.000 0.535 120 G N 7.983 116.858 108.800 0.125 0.000 2.179 120 G HA2 -0.436 3.570 3.960 0.077 0.000 0.260 120 G HA3 -0.436 3.686 3.960 0.104 -0.100 0.260 120 G C -0.402 174.576 174.900 0.131 0.000 0.977 120 G CA -0.060 45.105 45.100 0.108 0.000 0.641 120 G HN 0.354 8.734 8.290 0.151 0.000 0.533 121 D N 0.768 121.277 120.400 0.183 0.000 2.371 121 D HA 0.196 4.929 4.640 0.155 0.000 0.242 121 D C -1.295 175.179 176.300 0.290 0.000 1.218 121 D CA 1.049 55.178 54.000 0.214 0.000 0.945 121 D CB 0.779 41.723 40.800 0.240 0.000 1.137 121 D HN -0.604 7.802 8.370 0.191 0.079 0.464 122 T N -4.642 110.073 114.554 0.268 0.000 2.906 122 T HA 0.344 4.865 4.350 0.121 -0.099 0.295 122 T C -1.195 173.696 174.700 0.317 0.000 1.061 122 T CA -1.500 60.707 62.100 0.178 0.000 1.000 122 T CB 2.700 71.559 68.868 -0.014 0.000 1.103 122 T HN -0.121 8.257 8.240 0.230 0.000 0.486 123 W N 0.968 122.225 121.300 -0.072 0.000 1.290 123 W HA 0.332 5.006 4.660 0.022 0.000 0.304 123 W C -1.988 174.497 176.519 -0.057 0.000 0.858 123 W CA -2.512 54.807 57.345 -0.043 0.000 1.894 123 W CB -0.467 28.945 29.460 -0.080 0.000 1.934 123 W HN -0.049 7.802 8.180 -0.548 0.000 0.472 124 R N 2.782 123.166 120.500 -0.193 0.000 2.586 124 R HA -0.260 3.948 4.340 -0.362 -0.085 0.346 124 R C 0.238 176.491 176.300 -0.079 0.000 1.044 124 R CA 1.109 57.080 56.100 -0.215 0.000 1.004 124 R CB -1.052 29.154 30.300 -0.157 0.000 0.968 124 R HN 0.003 8.199 8.270 -0.124 0.000 0.438 125 R N 3.744 124.205 120.500 -0.066 0.000 2.888 125 R HA 0.403 4.764 4.340 0.035 0.000 0.264 125 R C -2.481 173.842 176.300 0.039 0.000 1.045 125 R CA -3.423 52.697 56.100 0.034 0.000 0.962 125 R CB 2.259 32.634 30.300 0.126 0.000 1.210 125 R HN -0.313 7.860 8.270 -0.162 0.000 0.479 126 P HA -0.261 4.234 4.420 0.125 0.000 0.275 126 P C -1.360 176.056 177.300 0.193 0.000 1.255 126 P CA 0.697 63.869 63.100 0.121 0.000 0.843 126 P CB 0.573 32.335 31.700 0.103 0.000 0.948 127 H N 0.344 119.483 119.070 0.115 0.000 2.488 127 H HA 0.139 4.758 4.556 0.105 0.000 0.322 127 H C 1.500 176.866 175.328 0.063 0.000 1.078 127 H CA -1.639 54.484 56.048 0.124 0.000 1.260 127 H CB 1.331 31.241 29.762 0.247 0.000 1.425 127 H HN -0.125 8.326 8.280 0.285 0.000 0.471 128 E N 6.987 127.247 120.200 0.099 0.000 2.077 128 E HA -0.169 4.164 4.350 -0.028 0.000 0.193 128 E C 0.099 176.506 176.600 -0.321 0.000 0.989 128 E CA 2.692 59.044 56.400 -0.081 0.000 0.800 128 E CB 0.118 29.832 29.700 0.024 0.000 0.746 128 E HN 0.695 9.346 8.360 0.485 0.000 0.452 129 T N -5.586 108.473 114.554 -0.826 0.000 3.174 129 T HA 0.183 4.325 4.350 -0.347 0.000 0.269 129 T C -0.484 173.784 174.700 -0.720 0.000 1.017 129 T CA -0.703 61.017 62.100 -0.632 0.000 0.899 129 T CB 0.866 69.531 68.868 -0.337 0.000 1.077 129 T HN -0.733 6.613 8.240 -1.490 0.000 0.552 130 G N -0.298 108.021 108.800 -0.802 0.000 2.725 130 G HA2 0.191 4.030 3.960 -0.202 0.000 0.288 130 G HA3 0.191 3.938 3.960 -0.355 0.000 0.288 130 G C -1.679 173.085 174.900 -0.227 0.000 1.399 130 G CA 0.092 44.962 45.100 -0.383 0.000 0.859 130 G HN -0.935 6.673 8.290 -0.826 0.186 0.479 131 G N -2.357 106.266 108.800 -0.295 0.000 3.805 131 G HA2 0.151 4.042 3.960 -0.115 0.000 0.290 131 G HA3 0.151 4.082 3.960 -0.049 0.000 0.290 131 G C -1.825 173.082 174.900 0.013 0.000 1.077 131 G CA -0.172 44.860 45.100 -0.112 0.000 0.852 131 G HN 0.159 8.141 8.290 -0.513 0.000 0.531 132 Y N -4.803 115.543 120.300 0.075 0.000 2.576 132 Y HA 0.297 4.866 4.550 0.030 0.000 0.346 132 Y C -1.753 174.174 175.900 0.046 0.000 1.018 132 Y CA -4.628 53.500 58.100 0.047 0.000 1.050 132 Y CB 1.327 39.805 38.460 0.030 0.000 1.280 132 Y HN -0.975 7.299 8.280 0.113 0.073 0.474 133 M N 0.679 120.393 119.600 0.190 0.000 2.307 133 M HA -0.067 4.473 4.480 0.101 0.000 0.346 133 M C -1.491 174.766 176.300 -0.072 0.000 1.552 133 M CA 0.290 55.626 55.300 0.060 0.000 1.116 133 M CB -0.565 32.038 32.600 0.005 0.000 1.889 133 M HN 0.501 8.883 8.290 0.153 0.000 0.460 134 L N 3.642 124.838 121.223 -0.045 0.000 2.334 134 L HA 0.130 4.269 4.340 -0.336 0.000 0.277 134 L C -1.607 175.124 176.870 -0.232 0.000 1.075 134 L CA -0.869 53.853 54.840 -0.197 0.000 0.804 134 L CB 1.852 43.814 42.059 -0.162 0.000 1.174 134 L HN -0.385 7.753 8.230 0.052 0.123 0.438 135 E N 1.813 121.833 120.200 -0.299 0.000 2.216 135 E HA 0.183 4.322 4.350 -0.350 0.000 0.260 135 E C -2.155 174.190 176.600 -0.425 0.000 0.880 135 E CA -1.877 54.324 56.400 -0.332 0.000 0.765 135 E CB 1.510 31.060 29.700 -0.250 0.000 1.174 135 E HN -0.073 8.095 8.360 -0.319 0.000 0.417 136 c N 3.671 121.856 118.600 -0.692 0.000 2.667 136 c HA 0.761 5.215 4.570 -0.490 -0.178 0.323 136 c C -1.916 171.574 174.090 -0.999 0.000 1.214 136 c CA -1.419 54.412 56.329 -0.829 0.000 1.721 136 c CB 2.761 44.670 42.510 -1.002 0.000 2.275 136 c HN 0.854 8.583 8.230 -0.836 0.000 0.491 137 V N 1.015 120.590 119.914 -0.564 0.000 3.126 137 V HA 0.641 4.721 4.120 -0.256 -0.113 0.314 137 V C -2.080 174.129 176.094 0.191 0.000 1.138 137 V CA -2.713 59.457 62.300 -0.217 0.000 1.034 137 V CB 4.978 36.755 31.823 -0.078 0.000 1.075 137 V HN 0.590 8.452 8.190 -0.349 0.119 0.442 138 c N 4.708 123.531 118.600 0.371 0.000 2.397 138 c HA 0.502 5.561 4.570 0.570 -0.148 0.325 138 c C -1.809 172.428 174.090 0.245 0.000 1.201 138 c CA -1.872 54.738 56.329 0.468 0.000 1.377 138 c CB 0.877 43.715 42.510 0.546 0.000 2.038 138 c HN 0.018 8.412 8.230 0.274 0.000 0.457 139 L N 7.811 129.134 121.223 0.167 0.000 2.313 139 L HA 0.516 4.901 4.340 0.076 0.000 0.283 139 L C -0.094 176.799 176.870 0.038 0.000 1.013 139 L CA -1.192 53.691 54.840 0.072 0.000 0.816 139 L CB 2.049 44.122 42.059 0.023 0.000 1.236 139 L HN 0.909 9.131 8.230 0.181 0.117 0.419 140 G N 1.670 110.490 108.800 0.033 0.000 2.587 140 G HA2 -0.316 3.651 3.960 0.012 0.000 0.197 140 G HA3 -0.316 3.654 3.960 0.017 0.000 0.197 140 G C 0.043 174.931 174.900 -0.021 0.000 1.540 140 G CA 1.201 46.307 45.100 0.010 0.000 0.910 140 G HN 0.452 8.766 8.290 0.040 0.000 0.437 141 N N -2.816 115.872 118.700 -0.020 0.000 2.782 141 N HA -0.184 4.541 4.740 -0.025 0.000 0.251 141 N C -0.895 174.592 175.510 -0.038 0.000 1.101 141 N CA -0.109 52.923 53.050 -0.029 0.000 0.764 141 N CB -0.513 37.953 38.487 -0.034 0.000 1.122 141 N HN 0.114 8.487 8.380 -0.013 0.000 0.561 142 G N -4.609 104.167 108.800 -0.039 0.000 2.353 142 G HA2 -0.325 3.609 3.960 -0.043 0.000 0.294 142 G HA3 -0.325 3.607 3.960 -0.047 0.000 0.294 142 G C -0.639 174.228 174.900 -0.055 0.000 1.077 142 G CA 0.383 45.456 45.100 -0.046 0.000 1.098 142 G HN 0.247 8.478 8.290 -0.033 0.040 0.511 143 K N -1.687 118.674 120.400 -0.065 0.000 3.130 143 K HA 0.102 4.376 4.320 -0.077 0.000 0.201 143 K C -0.348 176.181 176.600 -0.120 0.000 1.981 143 K CA 0.063 56.296 56.287 -0.091 0.000 1.473 143 K CB 1.214 33.649 32.500 -0.110 0.000 2.283 143 K HN -0.066 8.150 8.250 -0.057 0.000 0.609 144 G N 1.496 110.213 108.800 -0.138 0.000 2.842 144 G HA2 -0.356 3.547 3.960 -0.095 0.000 0.242 144 G HA3 -0.356 3.588 3.960 -0.026 0.000 0.242 144 G C -1.331 173.190 174.900 -0.631 0.000 1.135 144 G CA -0.141 44.855 45.100 -0.172 0.000 1.048 144 G HN -0.463 7.759 8.290 -0.112 0.000 0.530 145 E N -0.434 119.466 120.200 -0.500 0.000 2.232 145 E HA 0.478 4.023 4.350 -1.343 0.000 0.264 145 E C -1.594 174.780 176.600 -0.377 0.000 0.973 145 E CA -2.111 53.845 56.400 -0.740 0.000 0.849 145 E CB 2.701 32.174 29.700 -0.378 0.000 1.198 145 E HN -0.305 7.908 8.360 -0.245 0.000 0.407 146 W N -1.725 119.625 121.300 0.084 0.000 3.062 146 W HA 0.716 5.528 4.660 0.112 -0.084 0.336 146 W C -1.265 175.269 176.519 0.025 0.000 1.224 146 W CA -1.886 55.524 57.345 0.109 0.000 1.159 146 W CB 2.909 32.524 29.460 0.258 0.000 1.454 146 W HN 0.098 7.788 8.180 -0.816 0.000 0.569 147 T N 3.153 117.826 114.554 0.198 0.000 2.991 147 T HA 0.344 4.741 4.350 0.079 0.000 0.303 147 T C -1.557 173.106 174.700 -0.061 0.000 1.015 147 T CA -0.526 61.606 62.100 0.053 0.000 1.007 147 T CB 1.869 70.742 68.868 0.007 0.000 1.034 147 T HN 0.215 8.458 8.240 0.184 0.108 0.446 148 c N 4.887 123.439 118.600 -0.079 0.000 2.634 148 c HA 0.816 5.404 4.570 -0.232 -0.157 0.313 148 c C -1.363 172.631 174.090 -0.161 0.000 1.198 148 c CA -2.956 53.266 56.329 -0.180 0.000 1.605 148 c CB 4.123 46.497 42.510 -0.227 0.000 2.196 148 c HN 0.502 8.716 8.230 -0.026 0.000 0.486 149 K N 2.047 122.326 120.400 -0.202 0.000 2.675 149 K HA 0.508 4.728 4.320 -0.167 0.000 0.224 149 K C -2.442 173.996 176.600 -0.270 0.000 1.003 149 K CA -2.640 53.532 56.287 -0.191 0.000 1.034 149 K CB 1.337 33.751 32.500 -0.144 0.000 1.218 149 K HN 0.301 8.412 8.250 -0.232 0.000 0.507 150 P HA 0.106 4.181 4.420 -0.575 0.000 0.272 150 P C -1.363 175.594 177.300 -0.572 0.000 1.240 150 P CA -0.337 62.375 63.100 -0.647 0.000 0.791 150 P CB 1.147 32.163 31.700 -1.139 0.000 0.978 151 I N 0.000 120.191 120.570 -0.632 0.000 2.984 151 I HA 0.000 4.021 4.170 -0.249 0.000 0.288 151 I CA 0.000 61.102 61.300 -0.330 0.000 1.566 151 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 151 I HN 0.000 7.748 8.210 -0.769 0.000 0.494